N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide

C11H13N3O3 — CID 170488639

IUPACN-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O3/c1-9(15)12-7-3-2-4-10-5-6-11(8-13-10)14(16)17/h2,4-6,8H,3,7H2,1H3,(H,12,15)
InChIKeyKLDIGWCIKSNMGY-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.53
Rot. Bonds5

About N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide

N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide (PubChem CID 170488639) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
PubChem CID170488639
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O3/c1-9(15)12-7-3-2-4-10-5-6-11(8-13-10)14(16)17/h2,4-6,8H,3,7H2,1H3,(H,12,15)
InChIKeyKLDIGWCIKSNMGY-UHFFFAOYSA-N
XLogP1.53
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-nitrophenyl)but-3-enyl]acetamide
CID 170488748
N-methyl-3-(5-nitro-2-pyridinyl)prop-2-en-1-amine
CID 169473566
N-[4-(2-fluoro-5-nitrophenyl)but-3-enyl]acetamide
CID 170489087
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
N-[4-(6-methylpyridazin-3-yl)but-3-enyl]acetamide
CID 170488101
N-[4-(6-chloropyridazin-3-yl)but-3-enyl]acetamide
CID 170489699
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
N-methyl-4-[2-(5-nitro-2-pyridinyl)ethenyl]benzamide
CID 127265495

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide (CID 170488639) is N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide?
The InChIKey is KLDIGWCIKSNMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-9(15)12-7-3-2-4-10-5-6-11(8-13-10)14(16)17/h2,4-6,8H,3,7H2,1H3,(H,12,15).
What are the key properties of N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide?
N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide has a molecular weight of 235.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-nitro-2-pyridinyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).